GENERAL INFO

Title: 000249642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -853.173781161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6209 -0.0400 0.3166 2.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8311 -126.4318 -99.6962 1.3587 3.0504 2.9660

JOB |

Energies

Energy Value Units
SCF Done: -853.173792250 Eh
Zero-point correction 0.274964 Eh
Thermal correction to Energy 0.292657 Eh
Thermal correction to Enthalpy 0.293601 Eh
Thermal correction to Gibbs Free Energy 0.226653 Eh
Sum of electronic and zero-point Energies -852.898828 Eh
Sum of electronic and thermal Energies -852.881135 Eh
Sum of electronic and thermal Enthalpies -852.880191 Eh
Sum of electronic and thermal Free Energies -852.947140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6372 0.1273 -0.0021 2.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1924 -98.8890 -126.7880 3.3835 -0.0320 -0.0076

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